REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1lk2_1_P DATA FIRST_RESID 1 DATA SEQUENCE GNYSFYAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.934 174.900 0.057 0.000 0.946 1 G CA 0.000 45.124 45.100 0.040 0.000 0.502 2 N N -0.301 118.444 118.700 0.075 0.000 2.381 2 N HA 0.386 5.126 4.740 -0.000 0.000 0.254 2 N C -0.280 175.294 175.510 0.107 0.000 1.264 2 N CA -0.482 52.639 53.050 0.118 0.000 0.942 2 N CB 0.537 39.125 38.487 0.168 0.000 1.190 2 N HN 0.463 nan 8.380 nan 0.000 0.495 3 Y N 0.084 120.321 120.300 -0.104 0.000 2.379 3 Y HA 0.169 4.719 4.550 -0.000 0.000 0.337 3 Y C 0.172 175.904 175.900 -0.280 0.000 1.238 3 Y CA -0.039 57.884 58.100 -0.294 0.000 1.405 3 Y CB 0.542 38.633 38.460 -0.616 0.000 1.310 3 Y HN 0.327 nan 8.280 nan 0.000 0.569 4 S N 6.154 121.415 115.700 -0.732 0.000 2.409 4 S HA 0.312 4.782 4.470 -0.000 0.000 0.308 4 S C -0.867 173.262 174.600 -0.785 0.000 1.080 4 S CA -0.473 57.411 58.200 -0.528 0.000 1.081 4 S CB -0.753 62.230 63.200 -0.363 0.000 1.009 4 S HN 0.429 nan 8.310 nan 0.000 0.502 5 F N 2.419 122.232 119.950 -0.228 0.000 2.418 5 F HA 0.336 4.863 4.527 -0.000 0.000 0.341 5 F C 0.355 176.148 175.800 -0.012 0.000 1.120 5 F CA -0.348 57.628 58.000 -0.041 0.000 1.232 5 F CB 0.450 39.488 39.000 0.064 0.000 1.175 5 F HN 0.454 nan 8.300 nan 0.000 0.569 6 Y N 1.021 121.409 120.300 0.147 0.000 2.509 6 Y HA 0.647 5.197 4.550 -0.000 0.000 0.341 6 Y C 0.004 175.976 175.900 0.119 0.000 1.038 6 Y CA -1.484 56.669 58.100 0.088 0.000 1.089 6 Y CB 1.241 39.729 38.460 0.048 0.000 1.241 6 Y HN 0.744 nan 8.280 nan 0.000 0.468 7 A N 4.098 126.721 122.820 -0.328 0.000 2.531 7 A HA 0.341 4.661 4.320 -0.000 0.000 0.236 7 A C -0.567 177.100 177.584 0.139 0.000 1.062 7 A CA -0.202 51.780 52.037 -0.091 0.000 0.760 7 A CB -0.574 18.297 19.000 -0.215 0.000 0.995 7 A HN 0.708 nan 8.150 nan 0.000 0.501 8 L N 0.000 121.277 121.223 0.090 0.000 2.949 8 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 8 L CA 0.000 54.900 54.840 0.099 0.000 0.813 8 L CB 0.000 42.104 42.059 0.074 0.000 0.961 8 L HN 0.000 nan 8.230 nan 0.000 0.502